3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one

C12H16F3N3O — CID 131966425

IUPAC3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one
SMILESCC(C)c1n[nH]c2c1CCN(C(=O)CC(F)(F)F)C2
InChIInChI=1S/C12H16F3N3O/c1-7(2)11-8-3-4-18(6-9(8)16-17-11)10(19)5-12(13,14)15/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyUMBNKJNFDYOCAL-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.37
Rot. Bonds2

About 3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one

3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one (PubChem CID 131966425) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one
PubChem CID131966425
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one
SMILESCC(C)c1n[nH]c2c1CCN(C(=O)CC(F)(F)F)C2
InChIInChI=1S/C12H16F3N3O/c1-7(2)11-8-3-4-18(6-9(8)16-17-11)10(19)5-12(13,14)15/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyUMBNKJNFDYOCAL-UHFFFAOYSA-N
XLogP2.37
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 49759218
tert-butyl 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 56773879
1-(4-Methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 53593597
N-cyclohexyl-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propanamide
CID 53599146
[5-(2-Methylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 97461851
N-tert-butyl-3-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
CID 72042931
tert-butyl 3-(aminomethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 71305925
5-isopentyl-N,N-dimethyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914410
4-(3-isopropyl-1H-pyrazol-5-yl)-1-(3,3,3-trifluoropropanoyl)piperidine
CID 56718824
1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4,4-difluoropiperidine
CID 74239325
N-[2-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]urea (non-preferred name)
CID 91771576
5-(azepan-1-ylacetyl)-3-cyclopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 91842955

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one (CID 131966425) is 3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one is CC(C)c1n[nH]c2c1CCN(C(=O)CC(F)(F)F)C2.
What is the InChIKey of 3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one?
The InChIKey is UMBNKJNFDYOCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-7(2)11-8-3-4-18(6-9(8)16-17-11)10(19)5-12(13,14)15/h7H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one?
3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one has a molecular weight of 275.27 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one is sourced from PubChem (CID 131966425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).